3-ethyl-1,2-benzoselenazole

C9H9NSe — CID 11127530

IUPAC3-ethyl-1,2-benzoselenazole
SMILESCCc1n[se]c2ccccc12
InChIInChI=1S/C9H9NSe/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3
InChIKeyHXYNZYDMCOMUBP-UHFFFAOYSA-N
MW210.14 g/mol
LogP1.85
Rot. Bonds1

About 3-ethyl-1,2-benzoselenazole

3-ethyl-1,2-benzoselenazole (PubChem CID 11127530) has the molecular formula C9H9NSe and a molecular weight of 210.14 g/mol. Its IUPAC name is 3-ethyl-1,2-benzoselenazole.

Molecular Properties

Compound Name3-ethyl-1,2-benzoselenazole
PubChem CID11127530
Molecular FormulaC9H9NSe
Molecular Weight210.14 g/mol
Exact Mass210.99
IUPAC Name3-ethyl-1,2-benzoselenazole
SMILESCCc1n[se]c2ccccc12
InChIInChI=1S/C9H9NSe/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3
InChIKeyHXYNZYDMCOMUBP-UHFFFAOYSA-N
XLogP1.85
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,2-benzoselenazole?
The IUPAC name of 3-ethyl-1,2-benzoselenazole (CID 11127530) is 3-ethyl-1,2-benzoselenazole.
What is the SMILES notation for 3-ethyl-1,2-benzoselenazole?
The canonical SMILES for 3-ethyl-1,2-benzoselenazole is CCc1n[se]c2ccccc12.
What is the InChIKey of 3-ethyl-1,2-benzoselenazole?
The InChIKey is HXYNZYDMCOMUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NSe/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3.
What are the key properties of 3-ethyl-1,2-benzoselenazole?
3-ethyl-1,2-benzoselenazole has a molecular weight of 210.14 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,2-benzoselenazole is sourced from PubChem (CID 11127530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).